Related papers: Effect of chemical disorder on the electronic stop…
Traditionally, it has been assumed that the stopping of a swift ion travelling through matter can be understood in terms of two essentially independent components, i.e. electronic vs. nuclear. Performing extensive Ehrenfest MD simulations…
We report quantitative measurements of the impact of alloy disorder on the $\nu=5/2$ fractional quantum Hall state. Alloy disorder is controlled by the aluminum content $x$ in the Al$_x$Ga$_{1-x}$As channel of a quantum well. We find that…
The effect of the nitrided layer introduced by NO annealing on the electronic structure and carrier scattering property of the 4H-SiC(0001)/SiO$_2$ interface is investigated by the density functional theory calculation using the interface…
We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations. For both finite and periodic silicene structures, the…
Abundant evidence has shown the emergence of exotic chemical phenomena under pressure, including the formation of unexpected compounds and strange crystal structures. In many cases, there is no convincing explanation for these phenomena and…
Atoms under pressure undergo a series of processes and modification of its electronic structure. Examples are the spontaneous ionization, stabilization of excited-state configurations that result in a level-crossing with the ground state of…
A comparative study of the electrical and optical properties has been done on 3d-doped TiO$_2$. Ti$_{1-x}$M$_x$O$_2$ (M= Sc, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) powder and its corresponding pellets, with doping concentration $x= 0.05$. The…
Although electronic density of states (DOS) is fundamental to materials properties, its general relationship to mechanical properties of alloys is not well established. In this paper, using density functional theory (DFT) calculations, we…
Disordered solids respond to quasistatic shear with intermittent avalanches of plastic activity, an example of the crackling noise observed in many nonequilibrium critical systems. The temporal power spectrum of activity within disordered…
We study the effect of electron-electron interaction on the one-particle density of states (\emph{DOS}) $\rho^{(d)}(\epsilon,T)$ of low-dimensional disordered metals near Fermi energy within the framework of the finite temperature…
The high-entropy alloys Al$_{x}$CrFeCoNi exist over a broad range of Al concentrations ($0 < x < 2$). With increasing Al content their structure is changed from the fcc to bcc phase. We investigate the effect of such structural changes on…
In BaNiS2 a Dirac nodal-line band structure exists within a two-dimensional Ni square lattice system, in which significant electronic correlation effects are anticipated. Using scanning tunneling microscopy, we discover signs of…
We report a theoretical study of the effects of electron correlations and structural confinement on the electronic properties and magnetic state of LaNiO3 (LNO) thin films epitaxially deposited on the (001) LaAlO3 (LAO) substrate. Using the…
Bismide semiconductor materials and heterostructures are considered a promising candidate for the design and implementation of photonic, thermoelectric, photovoltaic, and spintronic devices. This work presents a detailed theoretical study…
The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…
Motivated by the discovery of superconductivity in infinite-layer nickelates RNiO$_2$ (R= rare-earth), and the subsequent enhancement of their T$_c$ with pressure, we investigate the evolution of the electronic structure and magnetic…
The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. The Kohn-Sham equations are solved numerically for different values of electron densities and filling factors. The critical…
Recent experiments have shown that chemical ordering in NiCr alloys can significantly accelerate corrosion in molten salt environments. However, the underlying mechanisms remain poorly understood. Using reactive molecular dynamics and…
A detailed and systematic density-functional theory (DFT) study of a series of early transition-metal carbides (TMC's) in the NaCl structure is presented. The focus is on the trends in the electronic structure and nature of bonding, which…
The effects of edge hydrogenation and hydroxylation on the relative stability and electronic properties of hexagonal boron nitride quantum dots (h-BNQDs) are investigated. Zigzag edge hydroxylation is found to result in considerable…